5-(4-methoxy-3,5-dimethylbenzoyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 740479
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c(noc2CCN(C(=O)c2cc(c(c(c2)C)OC)C)C1)c1ccccc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-14-11-17(12-15(2)21(14)26-3)22(25)24-10-9-19-18(13-24)20(23-27-19)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: VQNAAOMUNGXDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-3,5-dimethylbenzoyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(4-methoxy-3,5-dimethylbenzoyl)-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(4-methoxy-3,5-dimethylbenzoyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9936917
• LogD (pH = 7.4): 3.9936922
• Log P: 3.9936922
• 摩尔折射率: 105.5917 cm^3
• 极化性: 40.52882 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.6
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3